methyl (E,5S)-5-[(2R,4aR,6S,7R,8aS)-7-hydroxy-4a,6-dimethyl-2-phenyl-4,7,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-5-hydroxypent-2-enoate

C21H28O7 — CID 11440758

IUPACmethyl (E,5S)-5-[(2R,4aR,6S,7R,8aS)-7-hydroxy-4a,6-dimethyl-2-phenyl-4,7,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-5-hydroxypent-2-enoate
SMILESCOC(=O)/C=C/C[C@H](O)[C@]1(C)O[C@]2(C)CO[C@@H](c3ccccc3)O[C@H]2C[C@H]1O
InChIInChI=1S/C21H28O7/c1-20-13-26-19(14-8-5-4-6-9-14)27-17(20)12-16(23)21(2,28-20)15(22)10-7-11-18(24)25-3/h4-9,11,15-17,19,22-23H,10,12-13H2,1-3H3/b11-7+/t15-,16+,17-,19+,20+,21-/m0/s1
InChIKeyYVACUTIZKQLEHH-WUTUONJESA-N
MW392.45 g/mol
LogP1.88
Rot. Bonds5

About methyl (E,5S)-5-[(2R,4aR,6S,7R,8aS)-7-hydroxy-4a,6-dimethyl-2-phenyl-4,7,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-5-hydroxypent-2-enoate

methyl (E,5S)-5-[(2R,4aR,6S,7R,8aS)-7-hydroxy-4a,6-dimethyl-2-phenyl-4,7,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-5-hydroxypent-2-enoate (PubChem CID 11440758) has the molecular formula C21H28O7 and a molecular weight of 392.45 g/mol. Its IUPAC name is methyl (E,5S)-5-[(2R,4aR,6S,7R,8aS)-7-hydroxy-4a,6-dimethyl-2-phenyl-4,7,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-5-hydroxypent-2-enoate.

Molecular Properties

Compound Namemethyl (E,5S)-5-[(2R,4aR,6S,7R,8aS)-7-hydroxy-4a,6-dimethyl-2-phenyl-4,7,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-5-hydroxypent-2-enoate
PubChem CID11440758
Molecular FormulaC21H28O7
Molecular Weight392.45 g/mol
Exact Mass392.18
IUPAC Namemethyl (E,5S)-5-[(2R,4aR,6S,7R,8aS)-7-hydroxy-4a,6-dimethyl-2-phenyl-4,7,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-5-hydroxypent-2-enoate
SMILESCOC(=O)/C=C/C[C@H](O)[C@]1(C)O[C@]2(C)CO[C@@H](c3ccccc3)O[C@H]2C[C@H]1O
InChIInChI=1S/C21H28O7/c1-20-13-26-19(14-8-5-4-6-9-14)27-17(20)12-16(23)21(2,28-20)15(22)10-7-11-18(24)25-3/h4-9,11,15-17,19,22-23H,10,12-13H2,1-3H3/b11-7+/t15-,16+,17-,19+,20+,21-/m0/s1
InChIKeyYVACUTIZKQLEHH-WUTUONJESA-N
XLogP1.88
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E,5S)-5-[(2R,4aR,6S,7R,8aS)-7-hydroxy-4a,6-dimethyl-2-phenyl-4,7,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-5-hydroxypent-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E,5S)-5-[(2R,4aR,6S,7R,8aS)-7-hydroxy-4a,6-dimethyl-2-phenyl-4,7,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-5-hydroxypent-2-enoate?
The IUPAC name of methyl (E,5S)-5-[(2R,4aR,6S,7R,8aS)-7-hydroxy-4a,6-dimethyl-2-phenyl-4,7,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-5-hydroxypent-2-enoate (CID 11440758) is methyl (E,5S)-5-[(2R,4aR,6S,7R,8aS)-7-hydroxy-4a,6-dimethyl-2-phenyl-4,7,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-5-hydroxypent-2-enoate.
What is the SMILES notation for methyl (E,5S)-5-[(2R,4aR,6S,7R,8aS)-7-hydroxy-4a,6-dimethyl-2-phenyl-4,7,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-5-hydroxypent-2-enoate?
The canonical SMILES for methyl (E,5S)-5-[(2R,4aR,6S,7R,8aS)-7-hydroxy-4a,6-dimethyl-2-phenyl-4,7,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-5-hydroxypent-2-enoate is COC(=O)/C=C/C[C@H](O)[C@]1(C)O[C@]2(C)CO[C@@H](c3ccccc3)O[C@H]2C[C@H]1O.
What is the InChIKey of methyl (E,5S)-5-[(2R,4aR,6S,7R,8aS)-7-hydroxy-4a,6-dimethyl-2-phenyl-4,7,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-5-hydroxypent-2-enoate?
The InChIKey is YVACUTIZKQLEHH-WUTUONJESA-N. The full InChI is InChI=1S/C21H28O7/c1-20-13-26-19(14-8-5-4-6-9-14)27-17(20)12-16(23)21(2,28-20)15(22)10-7-11-18(24)25-3/h4-9,11,15-17,19,22-23H,10,12-13H2,1-3H3/b11-7+/t15-,16+,17-,19+,20+,21-/m0/s1.
What are the key properties of methyl (E,5S)-5-[(2R,4aR,6S,7R,8aS)-7-hydroxy-4a,6-dimethyl-2-phenyl-4,7,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-5-hydroxypent-2-enoate?
methyl (E,5S)-5-[(2R,4aR,6S,7R,8aS)-7-hydroxy-4a,6-dimethyl-2-phenyl-4,7,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-5-hydroxypent-2-enoate has a molecular weight of 392.45 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,5S)-5-[(2R,4aR,6S,7R,8aS)-7-hydroxy-4a,6-dimethyl-2-phenyl-4,7,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-5-hydroxypent-2-enoate is sourced from PubChem (CID 11440758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).